4-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid

• ChemBase编号: 207351
• 分子式: C22H25NO6
• 平均质量: 399.437
• 单一同位素质量: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C)NCCCC(=O)O
• InChI: InChI=1S/C22H25NO6/c1-12-13-8-15-16(22(2,3)4)11-28-17(15)10-18(13)29-21(27)14(12)9-19(24)23-7-5-6-20(25)26/h8,10-11H,5-7,9H2,1-4H3,(H,23,24)(H,25,26)
• InChIKey: QVHIHKXQHZRFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{3-tert-butyl-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)butanoic acid
• IUPAC传统名: 4-(2-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164263261
• PubChem CID: 1779473

理论计算性质

• Acid pKa: 3.8150408
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.03953
• LogD (pH = 7.4): -0.5282097
• Log P: 2.727202
• 摩尔折射率: 106.219 cm^3
• 极化性: 41.98691 Å^3
• 极化表面积: 105.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds